============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 -9.221 11.252 8.739 -99.200 -91.000 TRP6 2 1.020 -10.856 12.041 7.172 -99.200 -91.000 PHE 5 1.000 -8.470 1.883 4.315 -99.200 -91.000 PHE 13 1.000 3.817 -1.429 -4.098 -99.200 -91.000 HIS 15 0.900 7.693 0.227 5.102 -99.200 -91.000 PHE 20 1.000 14.475 -1.171 -4.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA14 LYS 1 HA 0.10 -0.02 0.15 -0.75 4.32 3.80 1d9jA14 LYS 1 HB2 0.06 -0.01 0.07 -0.04 1.87 1.96 1d9jA14 LYS 1 HB3 0.10 -0.00 0.16 -0.04 1.79 2.00 1d9jA14 LYS 1 HG2 0.08 -0.01 0.05 -0.04 1.46 1.54 1d9jA14 LYS 1 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 1d9jA14 LYS 1 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1d9jA14 LYS 1 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1d9jA14 LYS 1 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 1d9jA14 LYS 1 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1d9jA14 TRP 2 H 0.30 0.16 0.12 -0.55 7.97 8.01 1d9jA14 TRP 2 HA -0.02 0.20 0.61 -0.75 4.62 4.65 1d9jA14 TRP 2 HB2 0.02 0.15 -0.39 -0.04 3.23 2.97 1d9jA14 TRP 2 HB3 0.03 -0.13 0.05 -0.04 3.23 3.14 1d9jA14 TRP 2 HD1 0.01 0.01 0.06 -0.04 7.22 7.26 1d9jA14 TRP 2 HE1 0.00 0.03 0.04 -0.04 10.20 10.23 1d9jA14 TRP 2 HE3 -0.03 0.38 0.30 -0.04 7.59 8.20 1d9jA14 TRP 2 HZ2 -0.00 0.00 0.03 -0.04 7.44 7.43 1d9jA14 TRP 2 HZ3 -0.03 0.01 0.04 -0.04 7.13 7.11 1d9jA14 TRP 2 HH2 -0.01 0.00 0.02 -0.04 7.19 7.16 1d9jA14 LYS 3 H -0.79 0.24 0.16 -0.55 8.42 7.48 1d9jA14 LYS 3 HA -0.20 0.08 0.37 -0.75 4.32 3.82 1d9jA14 LYS 3 HB2 -0.04 0.02 0.09 -0.04 1.87 1.89 1d9jA14 LYS 3 HB3 -0.09 0.04 0.08 -0.04 1.79 1.77 1d9jA14 LYS 3 HG2 -0.51 0.02 0.10 -0.04 1.46 1.03 1d9jA14 LYS 3 HG3 -0.83 0.01 0.13 -0.04 1.46 0.74 1d9jA14 LYS 3 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 1d9jA14 LYS 3 HD3 -0.20 0.03 0.04 -0.04 1.68 1.51 1d9jA14 LYS 3 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 1d9jA14 LYS 3 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 1d9jA14 LEU 4 H 0.18 0.02 -0.80 -0.55 8.37 7.22 1d9jA14 LEU 4 HA 0.08 0.05 0.29 -0.75 4.35 4.02 1d9jA14 LEU 4 HB2 0.14 0.03 0.05 -0.04 1.64 1.82 1d9jA14 LEU 4 HB3 0.23 -0.03 0.02 -0.04 1.64 1.82 1d9jA14 LEU 4 HG 0.14 0.01 -0.35 -0.04 1.64 1.40 1d9jA14 LEU 4 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1d9jA14 LEU 4 HD23 0.11 0.02 -0.02 -0.04 0.89 0.95 1d9jA14 PHE 5 H 0.29 0.51 -0.55 -0.55 8.34 8.04 1d9jA14 PHE 5 HA -0.00 0.06 0.44 -0.75 4.62 4.36 1d9jA14 PHE 5 HB2 -0.03 0.18 0.10 -0.04 3.15 3.36 1d9jA14 PHE 5 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.92 1d9jA14 PHE 5 HD2 0.01 -0.03 0.01 -0.04 7.28 7.22 1d9jA14 PHE 5 HE2 0.01 0.02 0.00 -0.04 7.38 7.38 1d9jA14 PHE 5 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1d9jA14 LYS 6 H 0.08 0.96 -0.14 -0.55 8.42 8.76 1d9jA14 LYS 6 HA 0.02 -0.02 0.40 -0.75 4.32 3.96 1d9jA14 LYS 6 HB2 0.00 0.32 0.20 -0.04 1.87 2.36 1d9jA14 LYS 6 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.71 1d9jA14 LYS 6 HG2 -0.01 -0.05 0.12 -0.04 1.46 1.48 1d9jA14 LYS 6 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1d9jA14 LYS 6 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1d9jA14 LYS 6 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1d9jA14 LYS 6 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1d9jA14 LYS 6 HE3 -0.06 -0.01 0.04 -0.04 2.99 2.92 1d9jA14 LYS 7 H -0.02 0.39 -0.75 -0.55 8.42 7.49 1d9jA14 LYS 7 HA -0.06 0.06 0.82 -0.75 4.32 4.38 1d9jA14 LYS 7 HB2 -0.03 0.15 0.04 -0.04 1.87 1.99 1d9jA14 LYS 7 HB3 -0.03 0.00 0.13 -0.04 1.79 1.85 1d9jA14 LYS 7 HG2 -0.02 0.05 -0.27 -0.04 1.46 1.17 1d9jA14 LYS 7 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1d9jA14 LYS 7 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1d9jA14 LYS 7 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1d9jA14 LYS 7 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1d9jA14 LYS 7 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1d9jA14 ILE 8 H -0.12 0.60 -0.05 -0.55 8.25 8.13 1d9jA14 ILE 8 HA -0.20 0.13 0.54 -0.75 4.18 3.90 1d9jA14 ILE 8 HB -0.33 0.13 0.30 -0.04 1.89 1.95 1d9jA14 ILE 8 HG12 -0.48 0.03 0.07 -0.04 1.49 1.07 1d9jA14 ILE 8 HG13 -2.01 -0.04 0.11 -0.04 1.21 -0.77 1d9jA14 ILE 8 HG23 -0.34 -0.01 -0.06 -0.04 0.93 0.48 1d9jA14 ILE 8 HD13 -0.46 0.01 0.04 -0.04 0.88 0.43 1d9jA14 GLY 9 H -0.08 -0.08 0.00 -0.55 8.43 7.73 1d9jA14 GLY 9 HA2 -0.03 0.20 0.51 -0.51 4.01 4.17 1d9jA14 GLY 9 HA3 -0.05 0.09 0.25 -0.51 4.01 3.80 1d9jA14 ILE 10 H -0.04 0.11 0.15 -0.55 8.25 7.93 1d9jA14 ILE 10 HA 0.06 0.11 0.46 -0.75 4.18 4.06 1d9jA14 ILE 10 HB 0.04 0.05 0.07 -0.04 1.89 2.00 1d9jA14 ILE 10 HG12 0.00 0.08 0.10 -0.04 1.49 1.63 1d9jA14 ILE 10 HG13 -0.02 -0.35 0.18 -0.04 1.21 0.98 1d9jA14 ILE 10 HG23 -0.06 0.03 0.06 -0.04 0.93 0.92 1d9jA14 ILE 10 HD13 -0.00 0.03 0.07 -0.04 0.88 0.93 1d9jA14 GLY 11 H -0.05 0.12 -0.13 -0.55 8.43 7.83 1d9jA14 GLY 11 HA2 -0.14 0.06 0.38 -0.51 4.01 3.80 1d9jA14 GLY 11 HA3 -0.18 0.13 0.33 -0.51 4.01 3.79 1d9jA14 LYS 12 H -0.09 0.08 -0.52 -0.55 8.42 7.33 1d9jA14 LYS 12 HA -0.11 0.06 0.40 -0.75 4.32 3.92 1d9jA14 LYS 12 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 1d9jA14 LYS 12 HB3 -0.00 0.05 0.04 -0.04 1.79 1.83 1d9jA14 LYS 12 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 1d9jA14 LYS 12 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1d9jA14 LYS 12 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 1d9jA14 LYS 12 HD3 0.14 -0.01 -0.41 -0.04 1.68 1.36 1d9jA14 LYS 12 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1d9jA14 LYS 12 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 1d9jA14 PHE 13 H 0.11 0.21 -0.56 -0.55 8.34 7.55 1d9jA14 PHE 13 HA 0.02 0.08 0.56 -0.75 4.62 4.53 1d9jA14 PHE 13 HB2 -0.01 0.04 0.13 -0.04 3.15 3.26 1d9jA14 PHE 13 HB3 -0.02 0.04 0.39 -0.04 3.06 3.43 1d9jA14 PHE 13 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 1d9jA14 PHE 13 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1d9jA14 PHE 13 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 1d9jA14 LEU 14 H 0.17 0.69 0.20 -0.55 8.37 8.88 1d9jA14 LEU 14 HA -0.10 0.01 0.41 -0.75 4.35 3.91 1d9jA14 LEU 14 HB2 0.12 -0.01 0.13 -0.04 1.64 1.84 1d9jA14 LEU 14 HB3 0.02 0.09 0.01 -0.04 1.64 1.72 1d9jA14 LEU 14 HG 0.03 -0.03 0.07 -0.04 1.64 1.66 1d9jA14 LEU 14 HD13 0.07 -0.01 0.06 -0.04 0.93 1.01 1d9jA14 LEU 14 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1d9jA14 HIS 15 H 0.01 0.22 -0.98 -0.55 8.41 7.11 1d9jA14 HIS 15 HA -0.05 0.01 0.33 -0.75 4.63 4.17 1d9jA14 HIS 15 HB2 -0.02 0.20 -0.02 -0.04 3.26 3.38 1d9jA14 HIS 15 HB3 -0.05 -0.03 -0.05 -0.04 3.20 3.03 1d9jA14 HIS 15 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.89 1d9jA14 HIS 15 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 1d9jA14 SER 16 H -0.05 0.50 -0.40 -0.55 8.46 7.97 1d9jA14 SER 16 HA -0.16 0.08 0.48 -0.75 4.49 4.14 1d9jA14 SER 16 HB2 -0.04 0.06 0.13 -0.04 3.95 4.05 1d9jA14 SER 16 HB3 -0.07 0.05 0.08 -0.04 3.93 3.94 1d9jA14 ALA 17 H -0.05 0.31 -0.26 -0.55 8.40 7.85 1d9jA14 ALA 17 HA 0.26 0.01 0.42 -0.75 4.34 4.27 1d9jA14 ALA 17 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1d9jA14 LYS 18 H -0.09 0.34 -0.55 -0.55 8.42 7.56 1d9jA14 LYS 18 HA -0.06 0.04 0.42 -0.75 4.32 3.97 1d9jA14 LYS 18 HB2 -0.05 0.16 0.12 -0.04 1.87 2.06 1d9jA14 LYS 18 HB3 -0.11 0.00 -0.02 -0.04 1.79 1.63 1d9jA14 LYS 18 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 1d9jA14 LYS 18 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1d9jA14 LYS 18 HD2 -0.05 0.01 0.01 -0.04 1.69 1.61 1d9jA14 LYS 18 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1d9jA14 LYS 18 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.03 1d9jA14 LYS 18 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 1d9jA14 LYS 19 H -0.48 0.34 -0.54 -0.55 8.42 7.19 1d9jA14 LYS 19 HA -0.29 0.08 0.56 -0.75 4.32 3.91 1d9jA14 LYS 19 HB2 -1.65 0.12 0.09 -0.04 1.87 0.38 1d9jA14 LYS 19 HB3 -0.51 -0.06 0.09 -0.04 1.79 1.27 1d9jA14 LYS 19 HG2 -0.38 0.03 0.10 -0.04 1.46 1.17 1d9jA14 LYS 19 HG3 -0.34 -0.07 0.08 -0.04 1.46 1.09 1d9jA14 LYS 19 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 1d9jA14 LYS 19 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 1d9jA14 LYS 19 HE2 -0.19 -0.07 -0.22 -0.04 2.99 2.46 1d9jA14 LYS 19 HE3 -0.17 -0.02 -0.04 -0.04 2.99 2.72 1d9jA14 PHE 20 H -0.49 0.18 -0.37 -0.55 8.34 7.11 1d9jA14 PHE 20 HA -0.02 0.17 0.61 -0.75 4.62 4.63 1d9jA14 PHE 20 HB2 -0.02 0.04 0.10 -0.04 3.15 3.23 1d9jA14 PHE 20 HB3 -0.02 -0.03 0.05 -0.04 3.06 3.01 1d9jA14 PHE 20 HD2 -0.04 -0.01 -0.11 -0.04 7.28 7.08 1d9jA14 PHE 20 HE2 -0.05 -0.07 -0.13 -0.04 7.38 7.08 1d9jA14 PHE 20 HZ -0.04 -0.05 -0.02 -0.04 7.32 7.17